acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

C35H50N4O6 — CID 142833457

IUPACacetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC#C.CC.CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(=O)O.CC(C)C.Cc1ccc2c(=O)cc(-c3ccccc3)[nH]c2n1
InChIInChI=1S/C15H12N2O.C12H20N2O5.C4H10.C2H6.C2H2/c1-10-7-8-12-14(18)9-13(17-15(12)16-10)11-5-3-2-4-6-11;1-12(2,3)19-11(18)13-7-9(15)14-6-4-5-8(14)10(16)17;1-4(2)3;2*1-2/h2-9H,1H3,(H,16,17,18);8H,4-7H2,1-3H3,(H,13,18)(H,16,17);4H,1-3H3;1-2H3;1-2H
InChIKeyXYNBOWGBPKNXCL-UHFFFAOYSA-N
MW622.81 g/mol
LogP6.42
Rot. Bonds4

About acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 142833457) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameacetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID142833457
Molecular FormulaC35H50N4O6
Molecular Weight622.81 g/mol
Exact Mass622.37
IUPAC Nameacetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC#C.CC.CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(=O)O.CC(C)C.Cc1ccc2c(=O)cc(-c3ccccc3)[nH]c2n1
InChIInChI=1S/C15H12N2O.C12H20N2O5.C4H10.C2H6.C2H2/c1-10-7-8-12-14(18)9-13(17-15(12)16-10)11-5-3-2-4-6-11;1-12(2,3)19-11(18)13-7-9(15)14-6-4-5-8(14)10(16)17;1-4(2)3;2*1-2/h2-9H,1H3,(H,16,17,18);8H,4-7H2,1-3H3,(H,13,18)(H,16,17);4H,1-3H3;1-2H3;1-2H
InChIKeyXYNBOWGBPKNXCL-UHFFFAOYSA-N
XLogP6.42
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
CID 143354524
1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
CID 143807037
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441
1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
CID 143807094
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143977735
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
CID 164579314

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 142833457) is acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is C#C.CC.CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(=O)O.CC(C)C.Cc1ccc2c(=O)cc(-c3ccccc3)[nH]c2n1.
What is the InChIKey of acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XYNBOWGBPKNXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C12H20N2O5.C4H10.C2H6.C2H2/c1-10-7-8-12-14(18)9-13(17-15(12)16-10)11-5-3-2-4-6-11;1-12(2,3)19-11(18)13-7-9(15)14-6-4-5-8(14)10(16)17;1-4(2)3;2*1-2/h2-9H,1H3,(H,16,17,18);8H,4-7H2,1-3H3,(H,13,18)(H,16,17);4H,1-3H3;1-2H3;1-2H.
What are the key properties of acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 622.81 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142833457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).